Some Tautomers of Dacarbazine - A DFT Study

Abstract

The present study considers some of dacarbazine tautomers having resulted from 1,3- and 1,5-proton migration. Density functional approach has been adopted at the level of B3LYP/6-311++G(d,p) in order to obtain various geometrical, physicochemical, spectral and quantum chemical properties of the tautomers of concern. Also local aromaticity of the imidazole ring in some of the tautomers having 6π-electrons has been obtained by calculating the nucleolus independent chemical shift values.